[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate

C28H50O2 — CID 71130129

IUPAC[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)OC2CCC(C3CCC(CCCC)CC3)CC2)CC1
InChIInChI=1S/C28H50O2/c1-3-5-7-9-23-12-16-26(17-13-23)28(29)30-27-20-18-25(19-21-27)24-14-10-22(11-15-24)8-6-4-2/h22-27H,3-21H2,1-2H3
InChIKeyDVKSMGFXSGQWDJ-UHFFFAOYSA-N
MW418.71 g/mol
LogP8.47
Rot. Bonds10

About [4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate

[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate (PubChem CID 71130129) has the molecular formula C28H50O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is [4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
PubChem CID71130129
Molecular FormulaC28H50O2
Molecular Weight418.71 g/mol
Exact Mass418.38
IUPAC Name[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)OC2CCC(C3CCC(CCCC)CC3)CC2)CC1
InChIInChI=1S/C28H50O2/c1-3-5-7-9-23-12-16-26(17-13-23)28(29)30-27-20-18-25(19-21-27)24-14-10-22(11-15-24)8-6-4-2/h22-27H,3-21H2,1-2H3
InChIKeyDVKSMGFXSGQWDJ-UHFFFAOYSA-N
XLogP8.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.71
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615
[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl] acetate
CID 70424694
(4-pentylcyclohexyl) 4-octan-2-ylcyclohexane-1-carboxylate
CID 154620120
ethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate
CID 70479320
[4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 20615037
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
[4-(4-pentylcyclohexyl)cyclohexyl] 2-trimethoxysilylprop-2-enoate
CID 158898607
[(2R)-octan-2-yl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 18604859
(4-pentylcyclohexyl) hydrogen carbonate
CID 22076680
[4-(4-heptylcyclohexyl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate
CID 139457112

Frequently Asked Questions

What is the IUPAC name of [4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of [4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate (CID 71130129) is [4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate is CCCCCC1CCC(C(=O)OC2CCC(C3CCC(CCCC)CC3)CC2)CC1.
What is the InChIKey of [4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate?
The InChIKey is DVKSMGFXSGQWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O2/c1-3-5-7-9-23-12-16-26(17-13-23)28(29)30-27-20-18-25(19-21-27)24-14-10-22(11-15-24)8-6-4-2/h22-27H,3-21H2,1-2H3.
What are the key properties of [4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate?
[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate has a molecular weight of 418.71 g/mol, XLogP of 8.47, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 71130129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).